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	hartrees
Energy at 0K	-307.944245
Energy at 298.15K	-307.956119
HF Energy	-306.994799
Nuclear repulsion energy	256.221299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3590	19.92
2	A	3812	3577	16.27
3	A	3192	2995	25.68
4	A	3171	2976	29.37
5	A	3164	2969	28.97
6	A	3127	2934	23.41
7	A	3112	2920	15.61
8	A	3096	2905	16.14
9	A	3052	2864	70.67
10	A	3035	2848	34.42
11	A	1595	1497	2.88
12	A	1560	1463	5.06
13	A	1556	1460	5.04
14	A	1547	1452	1.78
15	A	1521	1427	19.72
16	A	1492	1400	12.49
17	A	1470	1379	12.32
18	A	1439	1350	5.58
19	A	1372	1287	38.61
20	A	1362	1278	4.98
21	A	1337	1254	38.72
22	A	1293	1213	63.28
23	A	1254	1177	6.05
24	A	1205	1131	31.14
25	A	1182	1110	33.97
26	A	1136	1066	14.50
27	A	1115	1046	76.66
28	A	1073	1007	5.86
29	A	1024	961	5.48
30	A	986	925	8.04
31	A	891	836	14.74
32	A	829	778	5.21
33	A	517	485	20.00
34	A	496	465	6.28
35	A	407	382	9.33
36	A	347	325	5.91
37	A	322	302	143.45
38	A	289	271	111.33
39	A	262	246	0.55
40	A	187	176	4.36
41	A	124	117	7.52
42	A	94	88	7.63

Atom	x (Å)	y (Å)	z (Å)
O1	1.147	1.319	-0.269
H2	1.968	1.723	0.042
O3	-2.657	-0.357	-0.159
H4	-3.417	0.222	-0.015
C5	2.197	-0.865	-0.046
H6	2.238	-0.980	-1.134
H7	3.145	-0.428	0.290
H8	2.101	-1.855	0.411
C9	1.026	0.033	0.333
H10	0.995	0.134	1.431
C11	-0.301	-0.537	-0.136
H12	-0.449	-1.528	0.308
H13	-0.274	-0.663	-1.225
C14	-1.482	0.342	0.230
H15	-1.473	0.539	1.314
H16	-1.392	1.308	-0.284

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9672	4.1584	4.7009	2.4340	2.6877	2.7128	3.3836	1.4249	2.0777	2.3578	3.3144	2.6196	2.8482	3.1587	2.5392
H2	0.9672		5.0760	5.5914	2.6002	2.9603	2.4650	3.5999	1.9568	2.3242	3.2082	4.0602	3.5115	3.7210	3.8552	3.4020
O3	4.1584	5.0760		0.9661	4.8826	5.0301	5.8201	5.0210	3.7366	4.0133	2.3635	2.5432	2.6285	1.4222	2.0920	2.0946
H4	4.7009	5.5914	0.9661		5.7191	5.8887	6.6015	5.9116	4.4610	4.6438	3.2099	3.4612	3.4822	1.9546	2.3769	2.3134
C5	2.4340	2.6002	4.8826	5.7191		1.0941	1.0963	1.0948	1.5242	2.1514	2.5213	2.7509	2.7456	3.8824	4.1584	4.2029
H6	2.6877	2.9603	5.0301	5.8887	1.0941		1.7760	1.7808	2.1556	3.0603	2.7633	3.0980	2.5337	4.1769	4.6977	4.3743
H7	2.7128	2.4650	5.8201	6.6015	1.0963	1.7760		1.7720	2.1691	2.4985	3.4739	3.7582	3.7471	4.6911	4.8278	4.8919
H8	3.3836	3.5999	5.0210	5.9116	1.0948	1.7808	1.7720		2.1743	2.4944	2.7938	2.5726	3.1206	4.2072	4.3952	4.7634
C9	1.4249	1.9568	3.7366	4.4610	1.5242	2.1556	2.1691	2.1743		1.1031	1.5188	2.1479	2.1453	2.5291	2.7317	2.8024
H10	2.0777	2.3242	4.0133	4.6438	2.1514	3.0603	2.4985	2.4944	1.1031		2.1416	2.4714	3.0495	2.7603	2.5030	3.1648
C11	2.3578	3.2082	2.3635	3.2099	2.5213	2.7633	3.4739	2.7938	1.5188	2.1416		1.0960	1.0959	1.5177	2.1531	2.1488
H12	3.3144	4.0602	2.5432	3.4612	2.7509	3.0980	3.7582	2.5726	2.1479	2.4714	1.0960		1.7687	2.1386	2.5166	3.0468
H13	2.6196	3.5115	2.6285	3.4822	2.7456	2.5337	3.7471	3.1206	2.1453	3.0495	1.0959	1.7687		2.1416	3.0542	2.4536
C14	2.8482	3.7210	1.4222	1.9546	3.8824	4.1769	4.6911	4.2072	2.5291	2.7603	1.5177	2.1386	2.1416		1.1020	1.0970
H15	3.1587	3.8552	2.0920	2.3769	4.1584	4.6977	4.8278	4.3952	2.7317	2.5030	2.1531	2.5166	3.0542	1.1020		1.7754
H16	2.5392	3.4020	2.0946	2.3134	4.2029	4.3743	4.8919	4.7634	2.8024	3.1648	2.1488	3.0468	2.4536	1.0970	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.198	O1	C9	H10	109.893
O1	C9	C11	106.403	H2	O1	C9	108.257
O3	C14	C11	106.969	O3	C14	H15	111.321
O3	C14	H16	111.851	H4	O3	C14	108.338
C5	C9	H10	108.887	C5	C9	C11	111.903
H6	C5	H7	108.352	H6	C5	H8	108.889
H6	C5	C9	109.736	H7	C5	H8	107.944
H7	C5	C9	110.671	H8	C5	C9	111.175
C9	C11	H12	109.390	C9	C11	H13	109.202
C9	C11	C14	112.793	H10	C9	C11	108.497
C11	C14	H15	109.527	C11	C14	H16	109.476
H12	C11	H13	107.596	H12	C11	C14	108.739
H13	C11	C14	108.985	H15	C14	H16	107.683

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)

using model chemistry: MP3=FULL/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H10O2 (1,3-Butanediol)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)